N-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide

C24H27FN4O3 — CID 29153251

IUPACN-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
SMILESO=C(CCC1=NNC(=O)CC1)NCCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1
InChIInChI=1S/C24H27FN4O3/c25-20-7-3-2-6-19(20)22-16-29(15-17-5-1-4-8-21(17)32-22)14-13-26-23(30)11-9-18-10-12-24(31)28-27-18/h1-8,22H,9-16H2,(H,26,30)(H,28,31)/t22-/m1/s1
InChIKeyOTSXWPPCCFUVLG-JOCHJYFZSA-N
MW438.50 g/mol
LogP2.92
Rot. Bonds7

About N-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide

N-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide (PubChem CID 29153251) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is N-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
PubChem CID29153251
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC NameN-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
SMILESO=C(CCC1=NNC(=O)CC1)NCCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1
InChIInChI=1S/C24H27FN4O3/c25-20-7-3-2-6-19(20)22-16-29(15-17-5-1-4-8-21(17)32-22)14-13-26-23(30)11-9-18-10-12-24(31)28-27-18/h1-8,22H,9-16H2,(H,26,30)(H,28,31)/t22-/m1/s1
InChIKeyOTSXWPPCCFUVLG-JOCHJYFZSA-N
XLogP2.92
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide?
The IUPAC name of N-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide (CID 29153251) is N-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide.
What is the SMILES notation for N-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide?
The canonical SMILES for N-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide is O=C(CCC1=NNC(=O)CC1)NCCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1.
What is the InChIKey of N-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide?
The InChIKey is OTSXWPPCCFUVLG-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27FN4O3/c25-20-7-3-2-6-19(20)22-16-29(15-17-5-1-4-8-21(17)32-22)14-13-26-23(30)11-9-18-10-12-24(31)28-27-18/h1-8,22H,9-16H2,(H,26,30)(H,28,31)/t22-/m1/s1.
What are the key properties of N-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide?
N-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide has a molecular weight of 438.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide is sourced from PubChem (CID 29153251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).